3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid

C10H13BrN2O2 — CID 122064988

IUPAC3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(Br)ccn1)C(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-7(10(14)15)6-13(2)9-5-8(11)3-4-12-9/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyORJPRFZLRBKTAA-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.00
Rot. Bonds4

About 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid

3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122064988) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
PubChem CID122064988
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(Br)ccn1)C(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-7(10(14)15)6-13(2)9-5-8(11)3-4-12-9/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyORJPRFZLRBKTAA-UHFFFAOYSA-N
XLogP2.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(4-bromo-2-pyridinyl)-methylamino]propan-2-ol
CID 99857782
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091610
(4-bromo-2-pyridinyl)-methylcarbamic acid
CID 68656827
4-bromo-N-methyl-N-[2-(2H-tetrazol-5-yl)propyl]pyridin-2-amine
CID 146104877
3-[(4-bromo-2-pyridinyl)-methylamino]propan-1-ol
CID 170352221
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 122064665
3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319483
2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid
CID 66333588
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
2-methyl-3-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064992

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid (CID 122064988) is 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)c1cc(Br)ccn1)C(=O)O.
What is the InChIKey of 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is ORJPRFZLRBKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-7(10(14)15)6-13(2)9-5-8(11)3-4-12-9/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).